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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:27:44 UTC

Update Date

2022-03-07 02:54:52 UTC

HMDB ID

HMDB0036330

Secondary Accession Numbers

HMDB36330

Metabolite Identification

Common Name

Homodihydrocapsaicin

Description

Homodihydrocapsaicin belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Homodihydrocapsaicin is found, on average, in the highest concentration within a few different foods, such as yellow bell peppers (Capsicum annuum), red bell peppers (Capsicum annuum), and pepper (c. frutescens) and in a lower concentration in peppers (Capsicum annuum), orange bell peppers (Capsicum annuum), and green bell peppers (Capsicum annuum). Homodihydrocapsaicin has also been detected, but not quantified in, herbs and spices and italian sweet red peppers (Capsicum annuum). This could make homodihydrocapsaicin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Homodihydrocapsaicin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036330
     RDKit          3D
Homodihydrocapsaicin
 54 54  0  0  0  0  0  0  0  0999 V2000
    8.5608   -1.5446   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621   -0.7215    0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902   -0.3564    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190   -0.7503   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643   -0.3556    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565   -0.6416   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    0.5488   -1.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148    1.8409   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    2.5170   -2.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    2.0182   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    0.9623   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    1.3096   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3322   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567    0.9209    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    0.0071    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.4669   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880   -1.3455   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7596   -0.6293    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8830   -2.0509   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634    0.4828    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    0.9076    1.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    0.5084    1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043    0.9576    2.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051   -2.3217   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1148   -1.1115   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3407   -2.2089   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -1.4125   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -1.2400   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -1.2825   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784    0.8887   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    3.0336   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    1.9930    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -0.0667   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7528    2.3208   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    1.3000    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -0.6426    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.1607   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    1.0646    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849    1.8915    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6108   -0.9559   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567   -2.1098    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4717   -0.1360    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6185   -1.3467    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0668    0.1515   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722   -1.3659   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8887   -2.3458   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    0.7920    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    1.5700    2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4428    0.7132    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  8 10  1  0
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  5 20  2  0
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 22  3  1  0
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 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
M  END


  Mrv0541 02241215272D          

 23 23  0  0  0  0            999 V2000
   -4.6432    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300    1.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566    0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.6178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4979   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036330

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CNC(=O)CCCCCCCC(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H31NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h11-13,15,21H,4-10,14H2,1-3H3,(H,20,22)

> <INCHI_KEY>
AKDLSISGGARWFP-UHFFFAOYSA-N

> <FORMULA>
C19H31NO3

> <MOLECULAR_WEIGHT>
321.4543

> <EXACT_MASS>
321.230393863

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.60206146046486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
4.556159866000001

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.709001655906732

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.928691148101683

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5190927902986461

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
93.80179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036330
     RDKit          3D
Homodihydrocapsaicin
 54 54  0  0  0  0  0  0  0  0999 V2000
    8.5608   -1.5446   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621   -0.7215    0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902   -0.3564    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190   -0.7503   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643   -0.3556    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565   -0.6416   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    0.5488   -1.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148    1.8409   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    2.5170   -2.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    2.0182   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    0.9623   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    1.3096   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3322   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567    0.9209    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    0.0071    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.4669   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880   -1.3455   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7596   -0.6293    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8830   -2.0509   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634    0.4828    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    0.9076    1.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    0.5084    1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043    0.9576    2.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051   -2.3217   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1148   -1.1115   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3407   -2.2089   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4458   -1.2825   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784    0.8887   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    3.0336   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1441   -0.0667   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9537    1.3000    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6185   -1.3467    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0668    0.1515   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722   -1.3659   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5255   -2.9686   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -2.3458   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    0.7920    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    1.5700    2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4428    0.7132    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8 10  1  0
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 17 19  1  0
  5 20  2  0
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 22  3  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
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 20 52  1  0
 21 53  1  0
 23 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.667   0.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.667  -1.153   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.336  -1.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.007  -1.153   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.007   0.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.336   1.153   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.336   2.692   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -9.999   1.153   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.673  -1.923   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.339  -1.153   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -8.667   3.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.007  -1.923   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.673  -1.153   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.007  -3.462   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.661  -1.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.995  -1.153   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.329  -1.923   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.663  -1.153   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.997  -1.923   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.331  -1.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.665  -1.923   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.999  -1.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.665  -3.462   0.000  0.00  0.00           C+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6   11                                                       
CONECT    8    1                                                            
CONECT    9    4   10                                                       
CONECT   10    9   12                                                       
CONECT   11    7                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0036330
HETATM    1  C1  UNL     1       8.561  -1.545  -0.586  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.962  -0.722   0.267  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.690  -0.356   0.510  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.519  -0.750  -0.191  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.264  -0.356   0.143  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.056  -0.642  -0.765  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.547   0.549  -1.098  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.015   1.841  -1.474  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.593   2.517  -2.268  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.772   2.018  -0.686  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.250   0.962  -0.932  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.408   1.310  -0.059  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.556   0.332  -0.044  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.657   0.921   0.813  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.837   0.007   0.986  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.360  -0.467  -0.338  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.588  -1.345  -0.143  1.00  0.00           C  
HETATM   18  C15 UNL     1      -7.760  -0.629   0.431  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.883  -2.051  -1.456  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.063   0.483   1.227  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.131   0.908   1.934  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.443   0.508   1.603  1.00  0.00           C  
HETATM   23  O3  UNL     1       7.504   0.958   2.338  1.00  0.00           O  
HETATM   24  H1  UNL     1       7.805  -2.322  -0.931  1.00  0.00           H  
HETATM   25  H2  UNL     1       9.115  -1.112  -1.468  1.00  0.00           H  
HETATM   26  H3  UNL     1       9.341  -2.209  -0.001  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.686  -1.412  -1.064  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.299  -1.240  -0.151  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.446  -1.283  -1.620  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.678   0.889  -1.794  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.371   3.034  -0.858  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.998   1.993   0.444  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.144  -0.067  -0.698  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.592   0.965  -1.984  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.753   2.321  -0.297  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.954   1.300   1.001  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.193  -0.643   0.443  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.865   0.161  -1.067  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.221   1.065   1.842  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.885   1.891   0.374  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.579  -0.791   1.640  1.00  0.00           H  
HETATM   42  H19 UNL     1      -5.648   0.611   1.481  1.00  0.00           H  
HETATM   43  H20 UNL     1      -5.755   0.399  -0.985  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.611  -0.956  -0.984  1.00  0.00           H  
HETATM   45  H22 UNL     1      -6.257  -2.110   0.610  1.00  0.00           H  
HETATM   46  H23 UNL     1      -7.472  -0.136   1.369  1.00  0.00           H  
HETATM   47  H24 UNL     1      -8.619  -1.347   0.564  1.00  0.00           H  
HETATM   48  H25 UNL     1      -8.067   0.152  -0.331  1.00  0.00           H  
HETATM   49  H26 UNL     1      -7.372  -1.366  -2.154  1.00  0.00           H  
HETATM   50  H27 UNL     1      -7.526  -2.969  -1.263  1.00  0.00           H  
HETATM   51  H28 UNL     1      -5.889  -2.346  -1.891  1.00  0.00           H  
HETATM   52  H29 UNL     1       3.064   0.792   1.479  1.00  0.00           H  
HETATM   53  H30 UNL     1       5.043   1.570   2.819  1.00  0.00           H  
HETATM   54  H31 UNL     1       8.443   0.713   2.122  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   27
CONECT    5    6   20   20
CONECT    6    7   28   29
CONECT    7    8   30
CONECT    8    9    9   10
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   19   45
CONECT   18   46   47   48
CONECT   19   49   50   51
CONECT   20   21   52
CONECT   21   22   22   53
CONECT   22   23
CONECT   23   54
END

HMDB0036330
     RDKit          3D
Homodihydrocapsaicin
 54 54  0  0  0  0  0  0  0  0999 V2000
    8.5608   -1.5446   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621   -0.7215    0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902   -0.3564    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190   -0.7503   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643   -0.3556    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565   -0.6416   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    0.5488   -1.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148    1.8409   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    2.5170   -2.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    2.0182   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    0.9623   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    1.3096   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3322   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567    0.9209    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    0.0071    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.4669   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880   -1.3455   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7596   -0.6293    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8830   -2.0509   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634    0.4828    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    0.9076    1.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    0.5084    1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043    0.9576    2.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051   -2.3217   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1148   -1.1115   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3407   -2.2089   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -1.4125   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -1.2400   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -1.2825   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784    0.8887   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    3.0336   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    1.9930    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -0.0667   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    0.9652   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    2.3208   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    1.3000    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -0.6426    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.1607   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    1.0646    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849    1.8915    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794   -0.7905    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    0.6109    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7547    0.3991   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -0.9559   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567   -2.1098    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4717   -0.1360    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6185   -1.3467    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0668    0.1515   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722   -1.3659   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5255   -2.9686   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -2.3458   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    0.7920    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    1.5700    2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4428    0.7132    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dibenzofuran-3-ol	HMDB
N-((4-Hydroxy-3-methoxyphenyl)methyl)-9-methyl-decanamide	HMDB
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide, 9ci	HMDB
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-9-methyldecanimidate	Generator

Chemical Formula

C₁₉H₃₁NO₃

Average Molecular Weight

321.4543

Monoisotopic Molecular Weight

321.230393863

IUPAC Name

N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide

Traditional Name

N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide

CAS Registry Number

20279-06-5

SMILES

COC1=CC(CNC(=O)CCCCCCCC(C)C)=CC=C1O

InChI Identifier

InChI=1S/C19H31NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h11-13,15,21H,4-10,14H2,1-3H3,(H,20,22)

InChI Key

AKDLSISGGARWFP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Fatty amide
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

an alkaloid (CPD-9333 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036330)

Cellular substructure

Extracellular (HMDB: HMDB0036330)
Membrane (HMDB: HMDB0036330)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036330)

Source

Endogenous

Endogenous (HMDB: HMDB0036330)

Plant

Plant (HMDB: HMDB0036330)

Exogenous

Food

Food (HMDB: HMDB0036330)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036330)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036330)

Nutrient

Nutrient (HMDB: HMDB0036330)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036330)

Emulsifier (HMDB: HMDB0036330)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	70 - 71 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0068 g/L	ALOGPS
logP	5.09	ALOGPS
logP	4.56	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.93	ChemAxon
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	93.8 m³·mol⁻¹	ChemAxon
Polarizability	38.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.207	31661259
DarkChem	[M-H]-	177.836	31661259
DeepCCS	[M+H]+	182.677	30932474
DeepCCS	[M-H]-	180.291	30932474
DeepCCS	[M-2H]-	213.855	30932474
DeepCCS	[M+Na]+	189.207	30932474
AllCCS	[M+H]+	182.6	32859911
AllCCS	[M+H-H2O]+	179.8	32859911
AllCCS	[M+NH4]+	185.2	32859911
AllCCS	[M+Na]+	185.9	32859911
AllCCS	[M-H]-	182.1	32859911
AllCCS	[M+Na-2H]-	183.2	32859911
AllCCS	[M+HCOO]-	184.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Homodihydrocapsaicin	COC1=CC(CNC(=O)CCCCCCCC(C)C)=CC=C1O	3729.1	Standard polar	33892256
Homodihydrocapsaicin	COC1=CC(CNC(=O)CCCCCCCC(C)C)=CC=C1O	2591.3	Standard non polar	33892256
Homodihydrocapsaicin	COC1=CC(CNC(=O)CCCCCCCC(C)C)=CC=C1O	2700.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Homodihydrocapsaicin,1TMS,isomer #1	COC1=CC(CNC(=O)CCCCCCCC(C)C)=CC=C1O[Si](C)(C)C	2772.5	Semi standard non polar	33892256
Homodihydrocapsaicin,1TMS,isomer #2	COC1=CC(CN(C(=O)CCCCCCCC(C)C)[Si](C)(C)C)=CC=C1O	2608.2	Semi standard non polar	33892256
Homodihydrocapsaicin,2TMS,isomer #1	COC1=CC(CN(C(=O)CCCCCCCC(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2671.4	Semi standard non polar	33892256
Homodihydrocapsaicin,2TMS,isomer #1	COC1=CC(CN(C(=O)CCCCCCCC(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2615.0	Standard non polar	33892256
Homodihydrocapsaicin,1TBDMS,isomer #1	COC1=CC(CNC(=O)CCCCCCCC(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3017.0	Semi standard non polar	33892256
Homodihydrocapsaicin,1TBDMS,isomer #2	COC1=CC(CN(C(=O)CCCCCCCC(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2850.0	Semi standard non polar	33892256
Homodihydrocapsaicin,2TBDMS,isomer #1	COC1=CC(CN(C(=O)CCCCCCCC(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3161.8	Semi standard non polar	33892256
Homodihydrocapsaicin,2TBDMS,isomer #1	COC1=CC(CN(C(=O)CCCCCCCC(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2991.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Homodihydrocapsaicin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7960000000-ef9735e1b009befe5584	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homodihydrocapsaicin GC-MS (1 TMS) - 70eV, Positive	splash10-002f-9436000000-68d5f0668e53b1f2cc4c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homodihydrocapsaicin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homodihydrocapsaicin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodihydrocapsaicin 10V, Positive-QTOF	splash10-00dr-0915000000-f42cf39951eca60a02ef	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodihydrocapsaicin 20V, Positive-QTOF	splash10-000i-1900000000-a9ffac172bdca32c6971	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodihydrocapsaicin 40V, Positive-QTOF	splash10-052r-4900000000-81e8b630673bfc6dc153	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodihydrocapsaicin 10V, Negative-QTOF	splash10-00di-0309000000-8836443cca000b4a31ca	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodihydrocapsaicin 20V, Negative-QTOF	splash10-0fk9-0914000000-0e86825cbe88f69927d2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodihydrocapsaicin 40V, Negative-QTOF	splash10-0006-6900000000-6ffb383a2bf5db1c397a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodihydrocapsaicin 10V, Positive-QTOF	splash10-000i-0902000000-4f49ac14fb9a82e74c2f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodihydrocapsaicin 20V, Positive-QTOF	splash10-000i-1900000000-8f02be512c4402dd4823	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodihydrocapsaicin 40V, Positive-QTOF	splash10-000i-3900000000-0529fab347917127f04a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodihydrocapsaicin 10V, Negative-QTOF	splash10-001i-0901000000-56061c18fc51138fa9e4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodihydrocapsaicin 20V, Negative-QTOF	splash10-0006-9700000000-d778a414427cd60839ae	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodihydrocapsaicin 40V, Negative-QTOF	splash10-00kf-4900000000-b54d4f80fa2175c7cbbf	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015201

KNApSAcK ID

Not Available

Chemspider ID

2341417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Homodihydrocapsaicin

METLIN ID

Not Available

PubChem Compound

3084336

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Homodihydrocapsaicin (HMDB0036330)

MOL for HMDB0036330 (Homodihydrocapsaicin)

3D MOL for HMDB0036330 (Homodihydrocapsaicin)

3D SDF for HMDB0036330 (Homodihydrocapsaicin)

3D-SDF for HMDB0036330 (Homodihydrocapsaicin)

PDB for HMDB0036330 (Homodihydrocapsaicin)

3D PDB for HMDB0036330 (Homodihydrocapsaicin)

SMILES for HMDB0036330 (Homodihydrocapsaicin)

INCHI for HMDB0036330 (Homodihydrocapsaicin)

Structure for HMDB0036330 (Homodihydrocapsaicin)

3D Structure for HMDB0036330 (Homodihydrocapsaicin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra